Espei

==================

Improvements
------------
* Migrate to PyCalphad Workspace (`bocklund`_ - :issue:`256`)

- PyCalphad's ``IsolatedPhase`` feature improves accuracy and elimintes the
need for a heuristic to perform constrained equilibria when computing the
likelihood for phase diagram data.
- ESPEI users will likely see a small 2-4x performance regression in MCMC as
some of the heavily optimized code paths in ESPEI were removed in favor of
the versions implemented in ``Workspace``. We are looking in to further
optimizations and utilizing Jansson derivatives to compute likelihood
gradients that will enable us to use more performant optimization and MCMC methods.

Dependencies
------------
* Update minimum required PyCalphad version to 0.11 (`bocklund`_ - :issue:`259`)
* Add NumPy 2.0 support (`bocklund`_ - :issue:`255`)

Deprecations
------------
* Remove code scheduled for deprecation in ESPEI 0.9: deprecations (`bocklund`_ - :issue:`257`)

- ``espei.plot``: ``plot_parameters`` is replaced with ``plot_interaction`` and ``plot_endmember``. ``eqdataplot`` and ``multiplot`` are replaced with using ``dataplot`` combined with the relevant PyCalphad phase diagram plotting code.
- ESPEI YAML input: ``scheduler: "None"`` is replaced by ``scheduler: null``

===================

Improvements
------------
* Add a generic framework for property model parameter generation (`bocklund`_ - :issue:`251`)
* Improve performance for generating candidate models with many features (`bocklund`_ - :issue:`254`)
* MCMC: Replace one of the initial MCMC chains with the initial parameter values. This should improve convergence and prevent significant regression compared to input parameters. (`toastedcrumpets`_ - :issue:`249`)
* Support checking only a single dataset from command line (`zhyrek`_ - :issue:`244`)

Bug fixes
---------
* Fix ``dataplot()`` for ternary cases with that use ``__HYPERPLANE__`` (`bocklund`_ - :issue:`252`)
* Fix ``Residual`` protocol for MCMC for newer Python versions (3.11+) (`bocklund`_ - :issue:`253`)
* Correctly pass parameters through ``calculate_activity_error()`` (`bocklund`_ - :issue:`246`)

Dependencies
------------
* Update pycalphad minimum version to 0.10.4 to support new property modeling framework (`bocklund`_)
* Migrate to pydantic v2 (`bocklund`_ - :issue:`247`, :issue:`248`)
* [Developer] Add support for Python 3.12 in test framework (`bocklund`_)

==================

Improvements
------------
* Support varying pressure and P-X plots in ``dataplot()`` and ``ravel_zpf_values()`` (`bocklund`_ - :issue:`240`)
* MCMC: Refactor residual/likelihood functions to better support custom user data types and likelihood functions (`bocklund`_ - :issue:`236`)

Deprecations
------------
* Drop Python 3.7 (following NEP-29) (`bocklund`_ - :issue:`237`)
* Remove custom graph of optimizer history (`bocklund`_ - :issue:`235`)

==================

Improvements
------------
* Generalize entering the ``__HYPERPLANE__`` phase in ZPF vertices to control the compositions for the target hyperplane (`bocklund`_ - :issue:`221`)
* Update for CompositionSet-based solver in pycalphad 0.10.1 (`bocklund`_ - :issue:`232`)
* Fix generating parameters for symmetry of 4 sublattice FCC models (`bocklund`_ - :issue:`229`)
* Fix a bug where a trace of all zeros would raise an error.

==================

Improvements
------------
* Add support for Python 3.10 (`bocklund`_ - :issue:`227`)
* Add support for changes in pycalphad 0.10 that use SymEngine as the symbolic backend (`bocklund`_ - :issue:`212`)
* Performance improvements in parameter selection, which can lead to more than an order of magnitude improvement for phases with large sublattice models (`bocklund`_ - :issue:`225`)

==================

Improvements
------------
* Significant performance improvement in startup time in MCMC for ZPF data and decrease in runtime memory usage (`bocklund`_ - :issue:`210`)
* Improve sampling of energy surface for finding constrained driving forces in ZPF data, at least one energy surface sample is now guaranteed (`bocklund`_ - :issue:`211`)
* Fix bug in MCMC when fitting ZPF data for non-pure element species with recent versions of pycalphad (`wahab2604`_ - :issue:`208`)
* MCMC: Add support for fitting subsets of the database components given in phase models (`bocklund`_ - :issue:`218`)
* Update dependencies and resolve deprecations (`bocklund`_ - :issue:`222`, :issue:`223`)